GENERAL INFO

Title: 000281053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.896411038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8343 2.9821 0.9812 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3609 -105.8890 -104.4310 -0.8808 2.8577 -1.4467

JOB |

Energies

Energy Value Units
SCF Done: -748.896421949 Eh
Zero-point correction 0.287659 Eh
Thermal correction to Energy 0.303952 Eh
Thermal correction to Enthalpy 0.304897 Eh
Thermal correction to Gibbs Free Energy 0.242816 Eh
Sum of electronic and zero-point Energies -748.608763 Eh
Sum of electronic and thermal Energies -748.592469 Eh
Sum of electronic and thermal Enthalpies -748.591525 Eh
Sum of electronic and thermal Free Energies -748.653606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8784 -2.9186 1.0835 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1310 -105.2229 -105.0643 -1.0435 -2.4081 1.5269

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